Structure of molecule 25719

Molecule card · MolClass #25719

14724515

14724515: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14724515Antifungal Pump Inhibitors · compound_name
14724515Mitochondrial Fusion · compound_name
MolClass ID
25719
InChIKey
RCEZSSSRORSGPX-UHFFFAOYSA-N
Canonical SMILES
On4c1CCCCc1c3c4(ccc2nonc23)
Standard InChI
InChI=1S/C12H11N3O2/c16-15-9-4-2-1-3-7(9)11-10(15)6-5-8-12(11)14-17-13-8/h5-6,16H,1-4H2
Stored Murcko scaffold
n1onc2c1ccc3[nH]c4c(c23)CCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
64.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
229.235 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.818
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14724515

  • Mitochondrial Fusion

    Dataset #19 · 14724515